3D structure for 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid (DB07691)

24941254
  -OEChem-10051721073D

51 54  0     1  0  0  0  0  0999 V2000
   -2.3276   -1.9314    1.6764 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -2.9577    1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -1.4893    2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -2.5254   -1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    3.3708    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.3712    1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.5653    0.9313 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4776   -0.5818   -0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.8544   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.5205    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    0.3813   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.7016   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.6250   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.4522    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    2.8784   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    2.7379   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    3.9757   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    3.9063   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -1.9546    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -3.3608   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -2.3660   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -3.7718   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -3.2744   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -1.8479   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    0.1779   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.4337    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.3469   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    2.1644    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    0.3838   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.6393   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    2.0119    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -1.6911    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -1.1117   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.1486   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.8713    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    0.5467    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    0.2051   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    2.9452   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026    2.6992   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    4.8848   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    4.7626   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.2830    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -3.7576   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -4.4773   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -3.6040   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.1020    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.3079   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    3.1393    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -0.0241   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    2.2066    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    3.7518    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  4 24  2  0  0  0  0
  5 31  1  0  0  0  0
  5 51  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07691

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GYILVHHTCYNIOS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=C(NC(=O)C2=CC=CC(=C2)S(=O)(=O)N2CCC3=CC=CC=C3C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)

> <INCHI_KEY>
GYILVHHTCYNIOS-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O5S

> <MOLECULAR_WEIGHT>
436.48

> <EXACT_MASS>
436.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996442160870784

> <JCHEM_AVERAGE_POLARIZABILITY>
44.602734643490756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamido]benzoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
4.190458054333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.420349248290051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.551387314479609

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099483348084162

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
118.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid (DB07691)

Structure for 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid (DB07691)